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X98
X98
表記:1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one
組成式:C26 H28 N4 O3
SMILES:O=C(N1CCCC1)C5N(C(=O)CCN3c4ccccc4N=C(c2ccccc2)C3=O)CCC5
InChi:InChI=1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1
定義日:2008-10-15
最終更新日:2012-01-11
識別子（ID）:1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one
PSS
PSS
表記:(2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid
組成式:C17 H24 N2 O3
SMILES:O=C(O)C(N1C(=O)C(NCC1)Cc2ccccc2)CCCC
InChi:InChI=1S/C17H24N2O3/c1-2-3-9-15(17(21)22)19-11-10-18-14(16(19)20)12-13-7-5-4-6-8-13/h4-8,14-15,18H,2-3,9-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
定義日:1999-07-08
最終更新日:2012-01-11
識別子（ID）:(2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid
TFN
TFN
表記:N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide
組成式:C24 H33 N5 O5 S
SMILES:O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)COC(C)(C)C)Cc2ccccc2
InChi:InChI=1S/C24H33N5O5S/c1-24(2,3)34-15-20(29-35(32,33)16-18-7-5-4-6-8-18)23(31)28-14-21(30)27-13-17-9-11-19(12-10-17)22(25)26/h4-12,20,29H,13-16H2,1-3H3,(H3,25,26)(H,27,30)(H,28,31)/t20-/m1/s1
定義日:2010-11-18
最終更新日:2012-01-11
識別子（ID）:N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide
0P0
0P0
表記:N-[(4R)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine
組成式:C10 H18 N3 O6 S
SMILES:O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)[NH3+])CS
InChi:InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1
別名:glutathione
定義日:2008-11-13
最終更新日:2012-01-11
識別子（ID）:N-[(4S)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine
19U
19U
表記:1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide
組成式:C16 H22 Cl N3 O2
SMILES:O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC)CCC2
InChi:InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1
定義日:2008-01-17
最終更新日:2012-01-11
識別子（ID）:1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide
ZXZ
ZXZ
表記:1,4-dimethylquinolin-2(1H)-one
組成式:C11 H11 N O
SMILES:O=C2C=C(c1c(cccc1)N2C)C
InChi:InChI=1S/C11H11NO/c1-8-7-11(13)12(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:1,4-dimethylquinolin-2(1H)-one
YTR
YTR
表記:7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
組成式:C13 H15 N O3
SMILES:O=C2C=C(c1c(c(OC)c(OC)cc1)N2C)C
InChi:InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)12-9(8)5-6-10(16-3)13(12)17-4/h5-7H,1-4H3
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
VAP
VAP
表記:6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one
組成式:C14 H17 N O4
SMILES:O=C2C=C(c1c(c(OC)c(OC)c(OC)c1)N2C)C
InChi:InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)12-9(8)7-10(17-3)13(18-4)14(12)19-5/h6-7H,1-5H3
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one
LL3
LL3
表記:2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
組成式:C19 H19 N3 O2 S
SMILES:O=C(N3CCC(c1onc(n1)c2sccc2)CC3)Cc4ccccc4
InChi:InChI=1S/C19H19N3O2S/c23-17(13-14-5-2-1-3-6-14)22-10-8-15(9-11-22)19-20-18(21-24-19)16-7-4-12-25-16/h1-7,12,15H,8-11,13H2
定義日:2010-12-21
最終更新日:2012-01-06
識別子（ID）:2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
KPG
KPG
表記:[(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate
組成式:C6 H13 O10 P
SMILES:OC(O)[CH](O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O
InChi:InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h3-6,8-12H,1H2,(H2,13,14,15)/t3-,4+,5+/m1/s1
定義日:2011-03-01
最終更新日:2012-01-06
識別子（ID）:[(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate
M42
M42
表記:6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
組成式:C11 H9 N O3
SMILES:O=C1C=C(c3c(N1)c2OCOc2cc3)C
InChi:InChI=1S/C11H9NO3/c1-6-4-9(13)12-10-7(6)2-3-8-11(10)15-5-14-8/h2-4H,5H2,1H3,(H,12,13)
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
EWQ
EWQ
表記:6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
組成式:C13 H15 N O3
SMILES:O=C2C=C(c1c(c(OC)cc(OC)c1)N2C)C
InChi:InChI=1S/C13H15NO3/c1-8-5-12(15)14(2)13-10(8)6-9(16-3)7-11(13)17-4/h5-7H,1-4H3
定義日:2010-06-11
最終更新日:2012-01-06
識別子（ID）:6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
HGZ
HGZ
表記:6,7,8-trimethoxy-4-methylquinolin-2(1H)-one
組成式:C13 H15 N O4
SMILES:O=C2C=C(c1c(c(OC)c(OC)c(OC)c1)N2)C
InChi:InChI=1S/C13H15NO4/c1-7-5-10(15)14-11-8(7)6-9(16-2)12(17-3)13(11)18-4/h5-6H,1-4H3,(H,14,15)
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:6,7,8-trimethoxy-4-methylquinolin-2(1H)-one
087
087
表記:2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
組成式:C17 H18 Cl3 N5 O2
SMILES:Clc1c(Cl)c(nc1C(=O)NC3CCN(c2nc(Cl)cc(C(=O)N)c2)CC3)C
InChi:InChI=1S/C17H18Cl3N5O2/c1-8-13(19)14(20)15(22-8)17(27)23-10-2-4-25(5-3-10)12-7-9(16(21)26)6-11(18)24-12/h6-7,10,22H,2-5H2,1H3,(H2,21,26)(H,23,27)
定義日:2011-10-12
最終更新日:2012-01-06
識別子（ID）:2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
08B
08B
表記:4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
組成式:C16 H18 Br N5 O3
SMILES:Brc1cc(nc1C)C(=O)NC3CCN(c2ncccc2[N+]([O-])=O)CC3
InChi:InChI=1S/C16H18BrN5O3/c1-10-12(17)9-13(19-10)16(23)20-11-4-7-21(8-5-11)15-14(22(24)25)3-2-6-18-15/h2-3,6,9,11,19H,4-5,7-8H2,1H3,(H,20,23)
定義日:2011-10-12
最終更新日:2012-01-06
識別子（ID）:4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
08W
08W
表記:N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide
組成式:C15 H13 F3 N6 O5 S
SMILES:O=C(NC)c3ncn(c2c(cc1c(C(=O)N(C(=O)N1)NS(=O)(=O)C)c2)C(F)(F)F)c3
InChi:InChI=1S/C15H13F3N6O5S/c1-19-12(25)10-5-23(6-20-10)11-3-7-9(4-8(11)15(16,17)18)21-14(27)24(13(7)26)22-30(2,28)29/h3-6,22H,1-2H3,(H,19,25)(H,21,27)
定義日:2011-10-26
最終更新日:2012-01-06
識別子（ID）:N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide
0CK
0CK
表記:4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
組成式:C19 H20 F N5
SMILES:Fc4ccc(c1ncn(c1c2nc(ncc2)N)C3CCCCC3)cc4
InChi:InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)
定義日:2011-12-08
最終更新日:2012-01-06
識別子（ID）:4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
A2Z
A2Z
表記:6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
組成式:C12 H11 N O3
SMILES:O=C1C=C(c3c(N1C)c2OCOc2cc3)C
InChi:InChI=1S/C12H11NO3/c1-7-5-10(14)13(2)11-8(7)3-4-9-12(11)16-6-15-9/h3-5H,6H2,1-2H3
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
A7B
A7B
表記:8-methoxy-4-methylquinolin-2(1H)-one
組成式:C11 H11 N O2
SMILES:O=C2C=C(c1c(c(OC)ccc1)N2)C
InChi:InChI=1S/C11H11NO2/c1-7-6-10(13)12-11-8(7)4-3-5-9(11)14-2/h3-6H,1-2H3,(H,12,13)
定義日:2010-06-29
最終更新日:2012-01-06
識別子（ID）:8-methoxy-4-methylquinolin-2(1H)-one
ZID
ZID
表記:ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE
組成式:C27 H30 N8 O15 P2
SMILES:NC(=O)c1c[n+](ccc1C(=O)c2ccncc2)[CH]3O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1
定義日:1999-07-08
最終更新日:2012-01-05
識別子（ID）:[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4-pyridin-4-ylcarbonyl-pyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate
BT5
BT5
表記:BIOTINYL-5-AMP
組成式:C20 H28 N7 O9 P S
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)OP(=O)(O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O
InChi:InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1
定義日:2004-10-06
最終更新日:2012-01-05
識別子（ID）:5'-O-[(R)-hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)phosphoryl]adenosine
NAJ
NAJ
表記:NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM)
組成式:C21 H27 N7 O14 P2
SMILES:NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)[nH+]cnc45)[CH](O)[CH]2O
InChi:InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
定義日:2001-05-17
最終更新日:2012-01-05
識別子（ID）:[[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-1-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
S6G
S6G
表記:6-THIO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
組成式:C10 H14 N5 O6 P S
SMILES:S=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O
InChi:InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(23)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(17,18)19/h3-6,16H,1-2H2,(H2,17,18,19)(H3,11,13,14,23)/t4-,5+,6+/m0/s1
定義日:2001-11-13
最終更新日:2012-01-05
識別子（ID）:2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1,9-dihydro-6H-purine-6-thione
PTT
PTT
表記:TUNGSTOPTERIN
組成式:C21 H25 Mg N10 O13 P2 S4 W
SMILES:O=P7(O)OCC2OC8Nc9nc(nc(OC)c9NC8C=1S[W]3(SC=12)(SC4=C(S3)C(OC5NC=6N=C(N)NC(=O)C=6NC45)COP(=O)(O)O[Mg]O7)O)N
InChi:InChI=1S/C11H16N5O6PS2.C10H14N5O6PS2.Mg.H2O.W/c1-20-9-5-8(15-11(12)16-9)14-10-4(13-5)7(25)6(24)3(22-10)2-21-23(17,18)19
定義日:1999-07-08
最終更新日:2012-01-05
識別子（ID）:hydroxy-bis{mu-[(R)phosphate]}magnesiumtungsten
NDC
NDC
表記:NICOTINAMIDE ADENINE DINUCLEOTIDE CYCLOHEXANONE
組成式:C27 H35 N7 O15 P2
SMILES:NC(=O)c1c[n+](ccc1[CH]2CCCCC2=O)[CH]3O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:InChI=1S/C27H35N7O15P2/c28-23-18-25(31-10-30-23)34(11-32-18)27-22(39)20(37)17(48-27)9-46-51(43,44)49-50(41,42)45-8-16-19(36)21(38)26(47-16)33-6-5-12(14(7-33)24(29)40)13-3-1-2-4-15(13)35/h5-7,10-11,13,16-17,19-22,26-27,36-39H,1-4,8-9H2,(H5-,28,29,30,31,40,41,42,43,44)/t13-,16+,17+,19+,20+,21+,22+,26+,27+/m0/s1
定義日:1999-07-08
最終更新日:2012-01-05
識別子（ID）:[(2R,3S,4R,5R)-5-[3-aminocarbonyl-4-[(1S)-2-oxocyclohexyl]pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate

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